About pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane (PubChem CID 72968450) has the molecular formula C24H23F5N4O3S2
and a molecular weight of 574.60 g/mol. Its IUPAC name is pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane.
Molecular Properties
| Compound Name | pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane |
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| PubChem CID | 72968450 |
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| Molecular Formula | C24H23F5N4O3S2 |
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| Molecular Weight | 574.60 g/mol |
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| Exact Mass | 574.11 |
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| IUPAC Name | pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane |
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| SMILES | O=S(=O)(Cc1coc(C=Cc2ccc(S(F)(F)(F)(F)F)cc2)n1)c1ccc(CCCCn2ccnn2)cc1 |
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| InChI | InChI=1S/C24H23F5N4O3S2/c25-38(26,27,28,29)23-11-6-20(7-12-23)8-13-24-31-21(17-36-24)18-37(34,35)22-9-4-19(5-10-22)3-1-2-15-33-16-14-30-32-33/h4-14,16-17H,1-3,15,18H2 |
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| InChIKey | ZGSJUDZYBSJCCP-UHFFFAOYSA-N |
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| XLogP | 7.09 |
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| TPSA | 90.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.60 |
| LogP ≤ 5 | 7.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane (CID 72968450) is pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane is O=S(=O)(Cc1coc(C=Cc2ccc(S(F)(F)(F)(F)F)cc2)n1)c1ccc(CCCCn2ccnn2)cc1.
What is the InChIKey of pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane?
The InChIKey is ZGSJUDZYBSJCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4O3S2/c25-38(26,27,28,29)23-11-6-20(7-12-23)8-13-24-31-21(17-36-24)18-37(34,35)22-9-4-19(5-10-22)3-1-2-15-33-16-14-30-32-33/h4-14,16-17H,1-3,15,18H2.
What are the key properties of pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane has a molecular weight of 574.60 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 72968450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).